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{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methanamine

ChemBase ID: 323776
Molecular Formular: C13H23ClN4
Molecular Mass: 270.80152
Monoisotopic Mass: 270.16112444
SMILES and InChIs

SMILES:
c1(c([nH]c(n1)CCCC)Cl)CN1CC(CC1)CN
Canonical SMILES:
CCCCc1nc(c([nH]1)Cl)CN1CCC(C1)CN
InChI:
InChI=1S/C13H23ClN4/c1-2-3-4-12-16-11(13(14)17-12)9-18-6-5-10(7-15)8-18/h10H,2-9,15H2,1H3,(H,16,17)
InChIKey:
AOZADIKAZVPROE-UHFFFAOYSA-N

Cite this record

CBID:323776 http://www.chembase.cn/molecule-323776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methanamine
IUPAC Traditional name
{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methanamine
Synonyms
({1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.5562105  H Acceptors
H Donor LogD (pH = 5.5) -2.6651597 
LogD (pH = 7.4) -1.441546  Log P 0.63195664 
Molar Refractivity 75.6088 cm3 Polarizability 29.700352 Å3
Polar Surface Area 57.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.58  LOG S -1.52 
Polar Surface Area 57.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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